3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol

C12H15N3O3S — CID 114983866

IUPAC3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol
SMILESCS(=O)(=O)CCC(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)8-7-12(16)11-9-13-15(14-11)10-5-3-2-4-6-10/h2-6,9,12,16H,7-8H2,1H3
InChIKeyFWAXHYOWCKWYQY-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.74
Rot. Bonds5

About 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol

3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol (PubChem CID 114983866) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol
PubChem CID114983866
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol
SMILESCS(=O)(=O)CCC(O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H15N3O3S/c1-19(17,18)8-7-12(16)11-9-13-15(14-11)10-5-3-2-4-6-10/h2-6,9,12,16H,7-8H2,1H3
InChIKeyFWAXHYOWCKWYQY-UHFFFAOYSA-N
XLogP0.74
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methylsulfonyl-1-(2-phenyltriazol-4-yl)butan-1-amine
CID 105112966
4,4-dimethyl-1-(2-phenyltriazol-4-yl)pentan-1-ol
CID 105091547
3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one
CID 114983932
3-(2-methylpyrazol-3-yl)-1-(2-phenyltriazol-4-yl)propan-1-ol
CID 103027965
2-methyl-1-(2-phenyltriazol-4-yl)pentan-1-ol
CID 114013665
2-(1-methyltriazol-4-yl)-1-(2-phenyltriazol-4-yl)ethanol
CID 107065645
(1S,2R,3S)-4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol
CID 25323176
(1R,2S,3S)-4-amino-1-(2-phenyltriazol-4-yl)butane-1,2,3-triol
CID 98149039
[(2S,3R,4S)-2,3,4-trihydroxy-4-(2-phenyltriazol-4-yl)butyl] 4-methylbenzenesulfonate
CID 25323166
(2-phenyltriazol-4-yl)-thiophen-3-ylmethanol
CID 105102746
N,4-dimethyl-1-(2-phenyltriazol-4-yl)pent-4-en-1-amine
CID 105182681
(1-ethylimidazol-2-yl)-(2-phenyltriazol-4-yl)methanol
CID 105099050

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol?
The IUPAC name of 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol (CID 114983866) is 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol.
What is the SMILES notation for 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol?
The canonical SMILES for 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol is CS(=O)(=O)CCC(O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol?
The InChIKey is FWAXHYOWCKWYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19(17,18)8-7-12(16)11-9-13-15(14-11)10-5-3-2-4-6-10/h2-6,9,12,16H,7-8H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol?
3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol has a molecular weight of 281.34 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-ol is sourced from PubChem (CID 114983866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).